CID 45792143

1-(4-acetylphenyl)-3-(prop-2-yn-1-yl)urea

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)NCC#C
InChI
InChI=1S/C12H12N2O2/c1-3-8-13-12(16)14-11-6-4-10(5-7-11)9(2)15/h1,4-7H,8H2,2H3,(H2,13,14,16)
InChIKey
HPAYNTOLBRFPJI-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)-3-prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.08987 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 153.6
[M+Na]+ 239.07909 161.5
[M-H]- 215.08259 155.3
[M+NH4]+ 234.12369 169.1
[M+K]+ 255.05303 157.9
[M+H-H2O]+ 199.08713 140.8
[M+HCOO]- 261.08807 171.9
[M+CH3COO]- 275.10372 199.4
[M+Na-2H]- 237.06454 156.0
[M]+ 216.08932 147.1
[M]- 216.09042 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.